4.6 Article

Computational development of a phase-sensitive membrane raft probe

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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 24, 期 14, 页码 8260-8268

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ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp00431c

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  1. EPSRC [EP/P020232/1]

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In this study, derivatives of the widely used 1,6-diphenyl-1,3,5-hexatriene molecular probe were investigated using a multiscale approach. A potential probe for membrane phase and a candidate for an aggregation induced emission fluorophore were identified.
Derivatives of the widely used 1,6-diphenyl-1,3,5-hexatriene molecular probe have been considered using a multiscale approach involving spin-flip time-dependent density functional theory, classical molecular dynamics and hybrid quantum mechanics/molecular mechanics. We identify a potential probe of membrane phase (i.e. to preferentially detect liquid-ordered regions of lipid bilayers), which exhibits restricted access to a conical intersection in the liquid-ordered phase but is freely accessible in less ordered molecular environments. The characteristics of this probe also mark it as a candidate for an aggregation induced emission fluorophore.

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